(2S)-2-aminobutanedioic acid;propyl (2S)-2-(cyclopropylamino)propanoate

C13H24N2O6 — CID 70376865

IUPAC(2S)-2-aminobutanedioic acid;propyl (2S)-2-(cyclopropylamino)propanoate
SMILESCCCOC(=O)[C@H](C)NC1CC1.N[C@@H](CC(=O)O)C(=O)O
InChIInChI=1S/C9H17NO2.C4H7NO4/c1-3-6-12-9(11)7(2)10-8-4-5-8;5-2(4(8)9)1-3(6)7/h7-8,10H,3-6H2,1-2H3;2H,1,5H2,(H,6,7)(H,8,9)/t7-;2-/m00/s1
InChIKeyWQUORXSMYLIDHU-JECGBWMKSA-N
MW304.34 g/mol
LogP-0.05
Rot. Bonds8

About (2S)-2-aminobutanedioic acid;propyl (2S)-2-(cyclopropylamino)propanoate

(2S)-2-aminobutanedioic acid;propyl (2S)-2-(cyclopropylamino)propanoate (PubChem CID 70376865) has the molecular formula C13H24N2O6 and a molecular weight of 304.34 g/mol. Its IUPAC name is (2S)-2-aminobutanedioic acid;propyl (2S)-2-(cyclopropylamino)propanoate.

Molecular Properties

Compound Name(2S)-2-aminobutanedioic acid;propyl (2S)-2-(cyclopropylamino)propanoate
PubChem CID70376865
Molecular FormulaC13H24N2O6
Molecular Weight304.34 g/mol
Exact Mass304.16
IUPAC Name(2S)-2-aminobutanedioic acid;propyl (2S)-2-(cyclopropylamino)propanoate
SMILESCCCOC(=O)[C@H](C)NC1CC1.N[C@@H](CC(=O)O)C(=O)O
InChIInChI=1S/C9H17NO2.C4H7NO4/c1-3-6-12-9(11)7(2)10-8-4-5-8;5-2(4(8)9)1-3(6)7/h7-8,10H,3-6H2,1-2H3;2H,1,5H2,(H,6,7)(H,8,9)/t7-;2-/m00/s1
InChIKeyWQUORXSMYLIDHU-JECGBWMKSA-N
XLogP-0.05
TPSA138.95 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.34
LogP ≤ 5-0.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-aminobutanedioic acid;propyl (2S)-2-(cyclopropylamino)propanoate?
The IUPAC name of (2S)-2-aminobutanedioic acid;propyl (2S)-2-(cyclopropylamino)propanoate (CID 70376865) is (2S)-2-aminobutanedioic acid;propyl (2S)-2-(cyclopropylamino)propanoate.
What is the SMILES notation for (2S)-2-aminobutanedioic acid;propyl (2S)-2-(cyclopropylamino)propanoate?
The canonical SMILES for (2S)-2-aminobutanedioic acid;propyl (2S)-2-(cyclopropylamino)propanoate is CCCOC(=O)[C@H](C)NC1CC1.N[C@@H](CC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-aminobutanedioic acid;propyl (2S)-2-(cyclopropylamino)propanoate?
The InChIKey is WQUORXSMYLIDHU-JECGBWMKSA-N. The full InChI is InChI=1S/C9H17NO2.C4H7NO4/c1-3-6-12-9(11)7(2)10-8-4-5-8;5-2(4(8)9)1-3(6)7/h7-8,10H,3-6H2,1-2H3;2H,1,5H2,(H,6,7)(H,8,9)/t7-;2-/m00/s1.
What are the key properties of (2S)-2-aminobutanedioic acid;propyl (2S)-2-(cyclopropylamino)propanoate?
(2S)-2-aminobutanedioic acid;propyl (2S)-2-(cyclopropylamino)propanoate has a molecular weight of 304.34 g/mol, XLogP of -0.05, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-aminobutanedioic acid;propyl (2S)-2-(cyclopropylamino)propanoate is sourced from PubChem (CID 70376865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).